N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine

C61H39N3 — CID 167176590

About N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine

N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine (PubChem CID 167176590) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
• PubChem CID: 167176590
• Molecular Formula: C61H39N3
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.31
• IUPAC Name: N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C61H39N3/c1-3-17-42(18-4-1)62(44-36-33-40(34-37-44)41-35-38-56-49(39-41)46-22-9-12-29-54(46)63(56)43-19-5-2-6-20-43)58-32-16-27-52-59(58)48-23-7-10-25-50(48)61(52)51-26-11-14-31-57(51)64-55-30-13-8-21-45(55)47-24-15-28-53(61)60(47)64/h1-39H
• InChIKey: NMGCJHCQGVOEIE-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine?

The IUPAC name of N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine (CID 167176590) is N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine.

What is the SMILES notation for N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine?

The canonical SMILES for N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine is c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine?

The InChIKey is NMGCJHCQGVOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3/c1-3-17-42(18-4-1)62(44-36-33-40(34-37-44)41-35-38-56-49(39-41)46-22-9-12-29-54(46)63(56)43-19-5-2-6-20-43)58-32-16-27-52-59(58)48-23-7-10-25-50(48)61(52)51-26-11-14-31-57(51)64-55-30-13-8-21-45(55)47-24-15-28-53(61)60(47)64/h1-39H.

What are the key properties of N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine?

N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine has a molecular weight of 814.00 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine is sourced from PubChem (CID 167176590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).